Browsing by Author "Voronkov, Eugene O."
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Item Accurate Calculations of Dynamic First Hyperpolarizability: Construction of Physically Justified Slater-Type Basis Sets(John Wiley and Sons Inc., 2014) Rossikhin, V.; Voronkov, Eugene O.; Okovytyy, Sergiy I.; Sergeieva, T.; Kapusta, K.; Leszczynski, Jerzy; Voronkov, Yevgeniy O.EN: An efficient procedure for construction of physically rationalized Slater-type basis sets for calculations of dynamic hyperpolarizability is proposed. Their performance is evaluated for the DFT level calculations for model molecules, carried out with a series of functionals. Advantages of new basis sets over standard d-aug-cc-pVTZ and recently developed LPOL-(FL,FS) Gaussian-type basis sets are discussed. © 2014 Wiley Periodicals, Inc.Item Accurate Calculations of Second-Order Electric and Magnetic Properties: Two Ways of Physically Justified Modifications of Basis Sets(Elsevier B.V., 2010) Bolshakov, V.; Rossikhin, V. V.; Voronkov, Eugene O.; Voronkov, Yevgeniy O.; Okovytyy, Sergiy I.; Leszczynski, JerzyEN: Second-order electric and magnetic properties calculated using an approach based upon the simultaneous analytical dependence of the bond order matrix and basis set functions on the corresponding perturbation parameters have been obtained and analyzed for a series of organic molecules. Various methods of selection of basis set quality for different atoms in investigated molecules were examined in conjunction with calculations of 1H NMR chemical shifts. Comparison of the results obtained at different levels of theory (HF, DFT, MP2) demonstrates small correlation effects for polarizability and magnetic susceptibility while the electron correlation effects play crucial role for calculations of nuclear magnetic shielding (chemical shifts).Item Adsorption of Co, Ni, Cu, Zn Metal Ions on Fullerene C60 and on Single-Wall Carbon Nanotubes C48 as a Driven Force of Composite Coatings’ Electrodeposition(Oles Honchar Dnipro National University, 2021) Tytarenko, Valentina V.; Shtapenko, Eduard Ph.; Voronkov, Eugene O.; Vangara, Aruna; Zabludovsky, Vladimir A.; Kolodziejczyk, Wojciech; Kapusta, Karina; Okovytyy, Sergiy I.EN: Composite electrodeposited films fabricated from aqueous solution of electrolytes that contain ions of metals along with carbon nanomaterial particles such as fullerene C60 were investigated. Results for the cathodic polarization curve showed an increase in charge-transfer resistance. Phase composition analysis for metal films revealed the presence of carbon nanoparticles (CNPs) inside the metal matrix and significant changes in the crystal lattice. As it shown on microphotographies, addition of CNPs changes columnar growth patterns of metallic films to microlayered structure due to passivation of the surface. Density Functional Theory was used for calculation of thermochemical, electronic and structural properties of metal ions complexes with CNPs. Calculated binding energies of the CNPs-Me2+ complexes suggests that an adsorption of Co2+, Ni2+, Cu2+, and Zn2+ ions on the surface of fullerene C60 and SWNT C48 is possible and thermodynamically favorable. Binding affinity was found to be significantly stronger when the metal ion was adsorbed onto a surface of SWNT C48, than adsorption to the fullerene C60. With Cu2+ complexes being the most thermodynamically stable, binding affinities were increasing in a row Co2+Item Novel Physically Adapted STO##-3G Basis Sets. Efficiency for Prediction of Second-Order Electric and Magnetic Properties of Aromatic Hydrocarbons(John Wiley & Sons, Inc., 2012) Voronkov, Eugene O.; Voronkov, Yevgeniy O.; Rossikhin, V. V.; Okovytyy, Sergiy I.; Shatckih, A.; Bolshakov, V.; Leszczynski, JerzyEN: Efficient scheme for construction of physically justified STO##-3Gel and STO##-3Gmag basis sets has been proposed. It is based upon the analysis of analytical form of the first-order correction functions to unperturbed STO basis sets under the perturbation by electric or magnetic fields. The test calculations of polarizability, magnetic susceptibility and chemical shifts performed for a series of aromatic compounds within the developed basis set in the framework of Hartree-Fock and Density Functional Theory (DFT) approaches show good agreement of the predicted properties with experiments.Item Quantum Mechanical Approach for Determining the Activation Energy of Surface Diffusion(Физико-технический институт им. А.Ф. Иоффе Российской академии наук, Санкт-Петербург, 2020) Shtapenko, Eduard P.; Tytarenko, Valentyna V.; Zabludovsky, Volodymyr O.; Voronkov, Eugene O.EN: A quantum mechanical approach was proposed to determine the activation energy of surface diffusion for copper, nickel, zinc and iron atoms adsorbed on a copper substrate during electrocrystallization for various overvoltages of the substrate. The activation energy of surface diffusion was calculated from the crystal total energy. An increase in the activation energy of surface diffusion with increasing surface potential is associated with an increase in the binding energy between the ad-atom and the substrate.Item Quantum-Mechanical Modeling of the Interaction between Carbon Nanostructures and Metal Ions(Pleiades Publishing, Ltd, 2021) Tytarenko, Valentyna V.; Shtapenko, Eduard P.; Voronkov, Eugene O.; Zabludovsky, Volodymyr O.; Kolodziejczyk, Wojciech; Kapusta, Karina; Kuznetsov, Vitaliy N.EN: In order to investigate a deposition mechanism, authors have proposed a set of quantum chemical models for formation of fullerene C60 and single-wall carbon nanotubes (SWNTs) C48 metal complexes with Co, Ni, Cu, and Zn. Obtained results proving that adsorption of Co, Ni, Cu, Zn ions on a surface of fullerene C60 and SWNT C48 from the aqueous solution of electrolytes is possible with formation of stable metal-doped carbon nanoparticle complexes. Minimum energy complexes of C60-Co and C60-Cu have corresponded to the structure where ion is located above the center of C6 cell. Meanwhile, C60-Ni complex reach a minimum energy when ion is above the middle of a C-C bond, and for C60-Zn complex the most stable conformation is the one when ion is upon the carbon atom. All the optimized structure for metal complexes with C48 has shown ions been located above the C6 cell’s center.